Summary

IMPPAT Phytochemical identifier: IMPHY003620

Phytochemical name: Rutaretin

Synonymous chemical names:
rutaretin

External chemical identifiers:
CID:44146779, ZINC:ZINC000014689152, MolPort-039-338-286

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(O)c1c(c2)C[C@H](O1)C(O)(C)C

InChI:
InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1

InChIKey:
FVFQELHSZVFPDZ-VIFPVBQESA-N

DeepSMILES:
O=ccccco6)cO)ccc6)C[C@H]O5)CO)C)C

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 2.352

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Chemical structure download